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Volumn 119, Issue 33, 2015, Pages 19192-19200

Unraveling the Electronic Structure of Photocatalytic Manganese Complexes by L-Edge X-ray Spectroscopy

Author keywords

[No Author keywords available]

Indexed keywords

CATALYST ACTIVITY; ELECTRONIC STRUCTURE; ELECTROOXIDATION; INELASTIC SCATTERING; MANGANESE; MANGANESE REMOVAL (WATER TREATMENT); WATER ABSORPTION; X RAY ABSORPTION;

EID: 84939816709     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b05169     Document Type: Article
Times cited : (44)

References (40)
  • 5
    • 84907009804 scopus 로고    scopus 로고
    • Recent Experimental and Theoretical Developments in Time-Resolved X-ray Spectroscopies
    • Milne, C. J.; Penfold, T. J.; Chergui, M. Recent Experimental and Theoretical Developments in Time-Resolved X-ray Spectroscopies Coord. Chem. Rev. 2014, 277-278, 44-68 10.1016/j.ccr.2014.02.013
    • (2014) Coord. Chem. Rev. , vol.277-278 , pp. 44-68
    • Milne, C.J.1    Penfold, T.J.2    Chergui, M.3
  • 7
    • 0037052580 scopus 로고    scopus 로고
    • The Restricted Active Space (RAS) State Interaction Approach with Spin-Orbit Coupling
    • Malmqvist, P. Å.; Roos, B. O.; Schimmelpfennig, B. The Restricted Active Space (RAS) State Interaction Approach with Spin-Orbit Coupling Chem. Phys. Lett. 2002, 357, 230-240 10.1016/S0009-2614(02)00498-0
    • (2002) Chem. Phys. Lett. , vol.357 , pp. 230-240
    • Malmqvist, P.Å.1    Roos, B.O.2    Schimmelpfennig, B.3
  • 9
    • 84855650419 scopus 로고    scopus 로고
    • Progress and Challenges in the Calculation of Electronic Excited States
    • González, L.; Escudero, D.; Serrano-Andrés, L. Progress and Challenges in the Calculation of Electronic Excited States ChemPhysChem 2012, 13, 28-51 10.1002/cphc.201100200
    • (2012) ChemPhysChem , vol.13 , pp. 28-51
    • González, L.1    Escudero, D.2    Serrano-Andrés, L.3
  • 10
    • 84870799212 scopus 로고    scopus 로고
    • Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes
    • Josefsson, I.; Kunnus, K.; Schreck, S.; Föhlisch, A.; de Groot, F.; Wernet, P.; Odelius, M. Ab Initio Calculations of X-ray Spectra: Atomic Multiplet and Molecular Orbital Effects in a Multiconfigurational SCF Approach to the L-Edge Spectra of Transition Metal Complexes J. Phys. Chem. Lett. 2012, 3, 3565-3570 10.1021/jz301479j
    • (2012) J. Phys. Chem. Lett. , vol.3 , pp. 3565-3570
    • Josefsson, I.1    Kunnus, K.2    Schreck, S.3    Föhlisch, A.4    De Groot, F.5    Wernet, P.6    Odelius, M.7
  • 13
    • 84883197532 scopus 로고    scopus 로고
    • State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft X-ray Absorption Spectroscopy and Ab Initio Calculations
    • Bokarev, S. I.; Dantz, M.; Suljoti, E.; Kühn, O.; Aziz, E. F. State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft X-ray Absorption Spectroscopy and Ab Initio Calculations Phys. Rev. Lett. 2013, 111, 083002 10.1103/PhysRevLett.111.083002
    • (2013) Phys. Rev. Lett. , vol.111 , pp. 083002
    • Bokarev, S.I.1    Dantz, M.2    Suljoti, E.3    Kühn, O.4    Aziz, E.F.5
  • 14
    • 84886888637 scopus 로고    scopus 로고
    • The Nature of the Chemical Bond of Aqueous Fe2+ Probed by Soft X-ray Spectroscopies and ab Initio Calculations
    • Atak, K.; Bokarev, S. I.; Gotz, M.; Golnak, R.; Lange, K. M.; Engel, N.; Dantz, M.; Suljoti, E.; Kühn, O.; Aziz, E. F. The Nature of the Chemical Bond of Aqueous Fe2+ Probed by Soft X-ray Spectroscopies and ab Initio Calculations J. Phys. Chem. B 2013, 117, 12613-12618 10.1021/jp408212u
    • (2013) J. Phys. Chem. B , vol.117 , pp. 12613-12618
    • Atak, K.1    Bokarev, S.I.2    Gotz, M.3    Golnak, R.4    Lange, K.M.5    Engel, N.6    Dantz, M.7    Suljoti, E.8    Kühn, O.9    Aziz, E.F.10
  • 16
    • 84907969748 scopus 로고    scopus 로고
    • Restricted Active Space Calculations of L-edge X-ray Absorption Spectra: From Molecular Orbitals to Multiplet States
    • Pinjari, R. V.; Delcey, M. G.; Guo, M.; Odelius, M.; Lundberg, M. Restricted Active Space Calculations of L-edge X-ray Absorption Spectra: From Molecular Orbitals to Multiplet States J. Chem. Phys. 2014, 141, 124116 10.1063/1.4896373
    • (2014) J. Chem. Phys. , vol.141 , pp. 124116
    • Pinjari, R.V.1    Delcey, M.G.2    Guo, M.3    Odelius, M.4    Lundberg, M.5
  • 18
    • 58149152852 scopus 로고    scopus 로고
    • Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory
    • DeBeer George, S.; Petrenko, T.; Neese, F. Prediction of Iron K-Edge Absorption Spectra Using Time-Dependent Density Functional Theory J. Phys. Chem. A 2008, 112, 12936-12943 10.1021/jp803174m
    • (2008) J. Phys. Chem. A , vol.112 , pp. 12936-12943
    • DeBeer George, S.1    Petrenko, T.2    Neese, F.3
  • 19
    • 39049087114 scopus 로고    scopus 로고
    • Time-Dependent Density Functional Calculations of Ligand K-edge X-ray Absorption Spectra
    • DeBeer George, S.; Petrenko, T.; Neese, F. Time-Dependent Density Functional Calculations of Ligand K-edge X-ray Absorption Spectra Inorg. Chim. Acta 2008, 361, 965-972 10.1016/j.ica.2007.05.046
    • (2008) Inorg. Chim. Acta , vol.361 , pp. 965-972
    • DeBeer George, S.1    Petrenko, T.2    Neese, F.3
  • 20
    • 33644521712 scopus 로고    scopus 로고
    • Spin-Orbit Relativistic Time Dependent Density Functional Theory Calculations for the Description of Core Electron Excitations: TiCl4 Case Study
    • Fronzoni, G.; Stener, M.; Decleva, P.; Wang, F.; Ziegler, T.; van Lenthe, E.; Baerends, E. J. Spin-Orbit Relativistic Time Dependent Density Functional Theory Calculations for the Description of Core Electron Excitations: TiCl4 Case Study Chem. Phys. Lett. 2005, 416, 56-63 10.1016/j.cplett.2005.09.030
    • (2005) Chem. Phys. Lett. , vol.416 , pp. 56-63
    • Fronzoni, G.1    Stener, M.2    Decleva, P.3    Wang, F.4    Ziegler, T.5    Van Lenthe, E.6    Baerends, E.J.7
  • 21
    • 84879341412 scopus 로고    scopus 로고
    • A Combined DFT and Restricted Open-Shell Configuration Interaction Method Including Spin-Orbit Coupling: Application to Transition Metal L-edge X-ray Absorption Spectroscopy
    • Roemelt, M.; Maganas, D.; DeBeer, S.; Neese, F. A Combined DFT and Restricted Open-Shell Configuration Interaction Method Including Spin-Orbit Coupling: Application to Transition Metal L-edge X-ray Absorption Spectroscopy J. Chem. Phys. 2013, 138, 204101 10.1063/1.4804607
    • (2013) J. Chem. Phys. , vol.138 , pp. 204101
    • Roemelt, M.1    Maganas, D.2    DeBeer, S.3    Neese, F.4
  • 23
    • 84929995179 scopus 로고    scopus 로고
    • Enhancing Catalytic Activity by Narrowing Local Energy Gaps-X-Ray Studies of a Manganese Water Oxidation Catalyst
    • Xiao, J.; Khan, M.; Singh, A.; Suljoti, E.; Spiccia, L.; Aziz, E. F. Enhancing Catalytic Activity by Narrowing Local Energy Gaps-X-Ray Studies of a Manganese Water Oxidation Catalyst ChemSusChem 2015, 8, 872-877 10.1002/cssc.201403219
    • (2015) ChemSusChem , vol.8 , pp. 872-877
    • Xiao, J.1    Khan, M.2    Singh, A.3    Suljoti, E.4    Spiccia, L.5    Aziz, E.F.6
  • 24
    • 53249113783 scopus 로고    scopus 로고
    • Sustained Water Oxidation Photocatalysis by a Bioinspired Manganese Cluster
    • Brimblecombe, R.; Swiegers, G. F.; Dismukes, G. C.; Spiccia, L. Sustained Water Oxidation Photocatalysis by a Bioinspired Manganese Cluster Angew. Chem., Int. Ed. 2008, 47, 7335-7338 10.1002/anie.200801132
    • (2008) Angew. Chem., Int. Ed. , vol.47 , pp. 7335-7338
    • Brimblecombe, R.1    Swiegers, G.F.2    Dismukes, G.C.3    Spiccia, L.4
  • 26
    • 77949399457 scopus 로고    scopus 로고
    • Solar Driven Water Oxidation by a Bioinspired Manganese Molecular Catalyst
    • Brimblecombe, R.; Koo, A.; Dismukes, G. C.; Swiegers, G. F.; Spiccia, L. Solar Driven Water Oxidation by a Bioinspired Manganese Molecular Catalyst J. Am. Chem. Soc. 2010, 132, 2892-2894 10.1021/ja910055a
    • (2010) J. Am. Chem. Soc. , vol.132 , pp. 2892-2894
    • Brimblecombe, R.1    Koo, A.2    Dismukes, G.C.3    Swiegers, G.F.4    Spiccia, L.5
  • 27
    • 70350397932 scopus 로고    scopus 로고
    • Molecular Water-Oxidation Catalysts for Photoelectrochemical Cells
    • Brimblecombe, R.; Dismukes, G. C.; Swiegers, G. F.; Spiccia, L. Molecular Water-Oxidation Catalysts for Photoelectrochemical Cells Dalton Trans. 2009, 9374-9384 10.1039/b912669d
    • (2009) Dalton Trans. , pp. 9374-9384
    • Brimblecombe, R.1    Dismukes, G.C.2    Swiegers, G.F.3    Spiccia, L.4
  • 28
    • 84865682657 scopus 로고    scopus 로고
    • What Spectroscopy Reveals Concerning the Mn Oxidation Levels in the Oxygen Evolving Complex of Photosystem II: X-ray to Near Infra-red
    • Pace, R. J.; Jin, L.; Stranger, R. What Spectroscopy Reveals Concerning the Mn Oxidation Levels in the Oxygen Evolving Complex of Photosystem II: X-ray to Near Infra-red Dalton Trans. 2012, 41, 11145-11160 10.1039/c2dt30938f
    • (2012) Dalton Trans. , vol.41 , pp. 11145-11160
    • Pace, R.J.1    Jin, L.2    Stranger, R.3
  • 29
    • 84875978622 scopus 로고    scopus 로고
    • Water Oxidation Catalysis by Nanoparticulate Manganese Oxide Thin Films: Probing the Effect of the Manganese Precursors
    • Singh, A.; Hocking, R. K.; Chang, S. L. Y.; George, B. M.; Fehr, M.; Lips, K.; Schnegg, A.; Spiccia, L. Water Oxidation Catalysis by Nanoparticulate Manganese Oxide Thin Films: Probing the Effect of the Manganese Precursors Chem. Mater. 2013, 25, 1098-1108 10.1021/cm3041345
    • (2013) Chem. Mater. , vol.25 , pp. 1098-1108
    • Singh, A.1    Hocking, R.K.2    Chang, S.L.Y.3    George, B.M.4    Fehr, M.5    Lips, K.6    Schnegg, A.7    Spiccia, L.8
  • 30
    • 33745770836 scopus 로고
    • Ab Initio Effective Core Potentials for Molecular Calculations. Potentials for the Transition Metal Atoms Sc to Hg
    • Hay, P. J.; Wadt, W. R. Ab Initio Effective Core Potentials for Molecular Calculations. Potentials for the Transition Metal Atoms Sc to Hg J. Chem. Phys. 1985, 82, 270-283 10.1063/1.448799
    • (1985) J. Chem. Phys. , vol.82 , pp. 270-283
    • Hay, P.J.1    Wadt, W.R.2
  • 31
    • 26844534384 scopus 로고
    • Self-Consistent Molecular Orbital Methods. XX. A Basis Set for Correlated Wave Functions
    • Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. Self-Consistent Molecular Orbital Methods. XX. A Basis Set for Correlated Wave Functions J. Chem. Phys. 1980, 72, 650-654 10.1063/1.438955
    • (1980) J. Chem. Phys. , vol.72 , pp. 650-654
    • Krishnan, R.1    Binkley, J.S.2    Seeger, R.3    Pople, J.A.4
  • 33
    • 2342519355 scopus 로고    scopus 로고
    • Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set
    • Roos, B. O.; Lindh, R.; Malmqvist, P.-Å.; Veryazov, V.; Widmark, P.-O. Main Group Atoms and Dimers Studied with a New Relativistic ANO Basis Set J. Phys. Chem. A 2004, 108, 2851-2858 10.1021/jp031064+
    • (2004) J. Phys. Chem. A , vol.108 , pp. 2851-2858
    • Roos, B.O.1    Lindh, R.2    Malmqvist, P.-Å.3    Veryazov, V.4    Widmark, P.-O.5
  • 35
    • 36148931496 scopus 로고
    • Quantum Electrodynamical Corrections to the Fine Structure of Helium
    • Douglas, M.; Kroll, N. M. Quantum Electrodynamical Corrections to the Fine Structure of Helium Ann. Phys. 1974, 82, 89-155 10.1016/0003-4916(74)90333-9
    • (1974) Ann. Phys. , vol.82 , pp. 89-155
    • Douglas, M.1    Kroll, N.M.2
  • 36
    • 26544478463 scopus 로고
    • Relativistic Electronic-Structure Calculations Employing a Two-Component No-Pair Formalism with External-Field Projection Operators
    • Hess, B. A. Relativistic Electronic-Structure Calculations Employing a Two-Component No-Pair Formalism with External-Field Projection Operators Phys. Rev. A: At., Mol., Opt. Phys. 1986, 33, 3742-3748 10.1103/PhysRevA.33.3742
    • (1986) Phys. Rev. A: At., Mol., Opt. Phys. , vol.33 , pp. 3742-3748
    • Hess, B.A.1
  • 38
    • 1542317559 scopus 로고    scopus 로고
    • The CASPT2 Method in Inorganic Electronic Spectroscopy: From Ionic Transition Metal to Covalent Actinide Complexes
    • Pierloot, K. The CASPT2 Method in Inorganic Electronic Spectroscopy: from Ionic Transition Metal to Covalent Actinide Complexes Mol. Phys. 2003, 101, 2083-2094 10.1080/0026897031000109356
    • (2003) Mol. Phys. , vol.101 , pp. 2083-2094
    • Pierloot, K.1
  • 39
    • 0004453384 scopus 로고
    • Über die Streuung von Strahlung durch Atome
    • Kramers, H. A.; Heisenberg, W. Über die Streuung von Strahlung durch Atome Z. Phys. 1925, 31, 681-708 10.1007/BF02980624
    • (1925) Z. Phys. , vol.31 , pp. 681-708
    • Kramers, H.A.1    Heisenberg, W.2
  • 40
    • 0346037637 scopus 로고    scopus 로고
    • Polarization Anisotropy in Resonant X-ray Emission from Molecules
    • Luo, Y.; Ågren, H.; Gelmukhanov, F. Polarization Anisotropy in Resonant X-ray Emission from Molecules Phys. Rev. A: At., Mol., Opt. Phys. 1996, 53, 1340-1348 10.1103/PhysRevA.53.1340
    • (1996) Phys. Rev. A: At., Mol., Opt. Phys. , vol.53 , pp. 1340-1348
    • Luo, Y.1    Ågren, H.2    Gelmukhanov, F.3


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